2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one

C22H23NO3 — CID 136579266

IUPAC2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one
SMILESO=C1CC2(CCCCC2)CC(O)=C1/C=N/c1cccc2c(O)cccc12
InChIInChI=1S/C22H23NO3/c24-19-9-5-6-15-16(19)7-4-8-18(15)23-14-17-20(25)12-22(13-21(17)26)10-2-1-3-11-22/h4-9,14,24-25H,1-3,10-13H2/b23-14+
InChIKeyQKMUCVJPRAZHAL-OEAKJJBVSA-N
MW349.43 g/mol
LogP5.37
Rot. Bonds2

About 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one

2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one (PubChem CID 136579266) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one
PubChem CID136579266
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one
SMILESO=C1CC2(CCCCC2)CC(O)=C1/C=N/c1cccc2c(O)cccc12
InChIInChI=1S/C22H23NO3/c24-19-9-5-6-15-16(19)7-4-8-18(15)23-14-17-20(25)12-22(13-21(17)26)10-2-1-3-11-22/h4-9,14,24-25H,1-3,10-13H2/b23-14+
InChIKeyQKMUCVJPRAZHAL-OEAKJJBVSA-N
XLogP5.37
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one (CID 136579266) is 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one is O=C1CC2(CCCCC2)CC(O)=C1/C=N/c1cccc2c(O)cccc12.
What is the InChIKey of 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one?
The InChIKey is QKMUCVJPRAZHAL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H23NO3/c24-19-9-5-6-15-16(19)7-4-8-18(15)23-14-17-20(25)12-22(13-21(17)26)10-2-1-3-11-22/h4-9,14,24-25H,1-3,10-13H2/b23-14+.
What are the key properties of 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one?
2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one has a molecular weight of 349.43 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 136579266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).